3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
-3.7427 -2.9763 2.6553 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -2.6435 -0.7613 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 -0.1333 0.7379 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1693 2.0001 -2.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 2.0140 0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -0.7307 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 0.3175 -2.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 0.8138 -0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0827 0.4012 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5321 3.0132 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0885 1.1238 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 2.4196 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3265 -0.3004 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 1.1594 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 0.3978 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 -0.5393 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 -0.7609 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 4.2007 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -1.0438 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 0.6080 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -1.5053 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -1.7188 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 -2.0290 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -2.2573 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 -0.3429 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -1.4876 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3816 3.3862 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 2.2477 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 3.1301 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.4489 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -1.4421 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 0.3170 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 3.8971 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 4.6641 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1733 4.9676 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 -0.8612 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9169 1.4955 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7232 -1.6802 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -2.6072 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -3.0261 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
4.2 InChl
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
4.3 InChlKey
CKLPLPZSUQEDRT-WPCRTTGESA-N
4.4 Canonical SMILES
CC1CC2=C(C3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl
4.5 lsomeric SMILES
C[C@H]1CC2=C([C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
